Materials Data on KInSe2 by Materials Project

Abstract

KInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.51 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms.